EPS_LIN_SOLV |
|
| EPS_LIN_SOLV
|
| Requested convergence of the linear solver (for psi1)
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-05
|
ROTATE |
|
| ROTATE
|
| If rotations from a unique set of coefficients should be used or if single molecule optimizations generate it
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
START_COEFFS |
|
| START_COEFFS 1.0 0.0 ...
|
| Starting coefficients for roatation based ep
|
| This optional keyword expects a list of reals |
E0_ONLY |
|
| E0_ONLY
|
| If only e0 should be calculated
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
COMP_INPUT |
|
| COMP_INPUT comp.inp
|
| Path to the input to be used for the component of the main system
|
| This optional keyword expects a string. Default value: comp.inp
|
AT_PER_MOL |
|
| at_per_mol 3
|
| Number of atoms in each molecule (at the moment only uniform system cam be handled)
|
| This optional keyword expects an integer. Default value: 3
|